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4-isopropyl-3-propanoyl-oxazolidin-2-one
4-isopropyl-3-propanoyl-oxazolidin-2-one ID: AN-36751
CAS:77877-19-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O1CC(N(C1=O)C(=O)CC)C(C)C	190974
FORMULA: C9H15NO3
MASS: 185.2203
EXACT MASS: 185.1051933
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7821     0.0000 
   O   3    3.3317     3.1718     0.0000 
   N   4    1.6180     1.7820     1.7320     0.0000 
   C   5    1.6180     2.5876     2.0886     1.0000     0.0000 
   C   6    2.5876     3.5202     1.9908     1.7820     1.0001     0.0000 
   C   7    1.0000     2.5876     3.0608     1.6180     0.9999     1.7821 
   C   8    3.0608     4.3155     2.9449     2.6767     1.7320     1.0000 
   C   9    3.3318     3.8543     1.3621     2.0886     1.7321     1.0000 
   C  10    0.9999     1.0001     2.6767     1.0000     1.6180     2.5876 
   C  11    2.5876     2.1756     1.0000     1.0000     1.7820     2.1756 
   C  12    3.0608     1.9907     1.7321     1.7321     2.6767     3.1719 
   C  13    4.0554     2.9190     2.0000     2.6458     3.5129     3.8234 
   H  14    2.1026     2.6833     1.4759     0.9063     0.6200     0.9064 
   H  15    2.4582     3.0874     1.4311     1.3064     0.8743     0.6200 
   H  16    1.6116     3.1853     3.1768     2.0013     1.1201     1.5351 
   H  17    1.1202     2.8881     3.6807     2.1989     1.6116     2.2973 
   H  18    3.5762     4.6828     2.8565     2.9585     2.1115     1.1766 
   H  19    3.4684     4.8468     3.5491     3.2622     2.2900     1.6199 
   H  20    2.5916     4.0108     3.1550     2.5190     1.5200     1.1766 
   H  21    3.0114     3.3121     0.8347     1.5937     1.5201     1.1766 
   H  22    3.8518     4.1698     1.2461     2.4703     2.2901     1.6200 
   H  23    3.7284     4.4169     1.9449     2.6369     2.1115     1.1765 
   H  24    2.5233     1.3769     2.0295     1.4156     2.4139     3.0799 
   H  25    3.2946     1.9076     2.3451     2.1829     3.1693     3.7463 
   H  26    4.1574     2.7922     2.5559     2.9083     3.8473     4.2731 
   H  27    4.6732     3.5143     2.3716     3.2380     4.0686     4.2951 
   H  28    4.0468     3.1644     1.4956     2.5121     3.2631     3.4272 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0885     0.0000 
   C   9    2.6767     1.7321     0.0000 
   C  10    1.6180     3.3317     3.0608     0.0000 
   C  11    2.5876     3.1718     1.9908     1.7820     0.0000 
   C  12    3.3317     4.1647     2.9450     2.0886     1.0001     0.0000 
   C  13    4.2636     4.8208     3.3577     3.0883     1.7321     1.0000 
   H  14    1.6153     1.8700     1.2583     1.8211     1.3313     2.3059 
   H  15    1.8558     1.6200     0.8743     2.2291     1.5603     2.5591 
   H  16    0.6199     1.5714     2.5190     2.1988     2.8880     3.7316 
   H  17    0.6200     2.3947     3.2403     2.0014     3.1853     3.8801 
   H  18    2.6369     0.6201     1.5200     3.7285     3.2752     4.2742 
   H  19    2.4702     0.6199     2.2900     3.8517     3.7904     4.7816 
   H  20    1.5936     0.6200     2.1114     3.0113     3.1878     4.1459 
   H  21    2.5190     2.1115     0.6200     2.5916     1.3723     2.3267 
   H  22    3.2623     2.2901     0.6200     3.4685     2.1191     2.9694 
   H  23    2.9584     1.5201     0.6199     3.5762     2.6100     3.5638 
   H  24    2.9195     4.0380     3.0539     1.5291     1.0813     0.6200 
   H  25    3.7158     4.7297     3.5623     2.2948     1.5968     0.6199 
   H  26    4.5007     5.2728     3.8952     3.1612     2.1115     1.1766 
   H  27    4.8550     5.2820     3.7271     3.7082     2.2901     1.6200 
   H  28    4.1071     4.4098     2.8538     3.1387     1.5201     1.1766 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.0443     0.0000 
   H  15    3.2058     0.4088     0.0000 
   H  16    4.6109     1.7041     1.8141     0.0000 
   H  17    4.8339     2.2303     2.4490     0.8297     0.0000 
   H  18    4.8211     2.0761     1.7346     2.1624     2.9913     0.0000 
   H  19    5.4396     2.4818     2.2399     1.8824     2.6500     0.8768 
   H  20    4.8996     1.8579     1.7345     1.0155     1.8140     1.2401 
   H  21    2.7851     0.9238     0.6950     2.5090     3.1242     2.0380 
   H  22    3.1946     1.7493     1.4158     3.1342     3.8395     1.9721 
   H  23    3.9446     1.7554     1.3471     2.6767     3.4651     1.1120 
   H  24    1.5967     2.1757     2.5025     3.3845     3.4252     4.2358 
   H  25    1.0812     2.8606     3.1419     4.1713     4.2209     4.8684 
   H  26    0.6200     3.4423     3.6533     4.9082     5.0363     5.3216 
   H  27    0.6200     3.5668     3.6868     5.1781     5.4335     5.2279 
   H  28    0.6200     2.7304     2.8242     4.3817     4.7050     4.3514 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    2.7144     2.3520     0.0000 
   H  22    2.8059     2.7145     0.8769     0.0000 
   H  23    1.9720     2.0379     1.2400     0.8768     0.0000 
   H  24    4.6408     3.9289     2.4412     3.1987     3.6689     0.0000 
   H  25    5.3424     4.6698     2.9432     3.5862     4.1817     0.7971 
   H  26    5.8926     5.2966     3.3020     3.7767     4.4956     1.6343 
   H  27    5.8961     5.4071     3.1959     3.4742     4.2822     2.2128 
   H  28    5.0224     4.5526     2.3193     2.6297     3.4173     1.7880 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    0.8924     0.0000 
   H  27    1.6309     0.8768     0.0000 
   H  28    1.5200     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4480790219
   O   2   -0.2257978375
   O   3   -0.2750943731
   N   4   -0.2008733535
   C   5    0.0732585077
   C   6   -0.0242795551
   C   7    0.1133676759
   C   8   -0.0608538107
   C   9   -0.0608538107
   C  10    0.4096529751
   C  11    0.2244045482
   C  12    0.0218284029
   C  13   -0.0569731828
   H  14    0.0542636418
   H  15    0.0314574913
   H  16    0.0716931541
   H  17    0.0716931541
   H  18    0.0232921227
   H  19    0.0232921227
   H  20    0.0232921227
   H  21    0.0232921227
   H  22    0.0232921227
   H  23    0.0232921227
   H  24    0.0355756454
   H  25    0.0355756454
   H  26    0.0234271224
   H  27    0.0234271224
   H  28    0.0234271224


BOND ANGLES
   7    1   10   C3   O3   C2    108.000
   5    4   10   C3  Nam   C2    107.997
   5    4   11   C3  Nam   C2    126.001
  10    4   11   C2  Nam   C2    126.001
   4    5    6  Nam   C3   C3    125.995
   4    5    7  Nam   C3   C3    108.001
   4    5   14  Nam   C3   HC     62.999
   6    5    7   C3   C3   C3    126.004
   6    5   14   C3   C3   HC     62.996
   7    5   14   C3   C3   HC    171.000
   5    6    8   C3   C3   C3    119.992
   5    6    9   C3   C3   C3    120.004
   5    6   15   C3   C3   HC     59.996
   8    6    9   C3   C3   C3    120.005
   8    6   15   C3   C3   HC    179.974
   9    6   15   C3   C3   HC     60.007
   1    7    5   O3   C3   C3    108.000
   1    7   16   O3   C3   HC    167.999
   1    7   17   O3   C3   HC     84.001
   5    7   16   C3   C3   HC     84.000
   5    7   17   C3   C3   HC    167.999
  16    7   17   HC   C3   HC     83.999
   6    8   18   C3   C3   HC     89.995
   6    8   19   C3   C3   HC    179.974
   6    8   20   C3   C3   HC     89.999
  18    8   19   HC   C3   HC     89.999
  18    8   20   HC   C3   HC    179.974
  19    8   20   HC   C3   HC     90.007
   6    9   21   C3   C3   HC     89.999
   6    9   22   C3   C3   HC    179.974
   6    9   23   C3   C3   HC     89.999
  21    9   22   HC   C3   HC     90.000
  21    9   23   HC   C3   HC    179.974
  22    9   23   HC   C3   HC     90.002
   1   10    2   O3   C2   O2    126.004
   1   10    4   O3   C2  Nam    108.001
   2   10    4   O2   C2  Nam    125.995
   3   11    4   O2   C2  Nam    120.001
   3   11   12   O2   C2   C3    120.001
   4   11   12  Nam   C2   C3    119.998
  11   12   13   C2   C3   C3    119.998
  11   12   24   C2   C3   HC     79.998
  11   12   25   C2   C3   HC    160.007
  13   12   24   C3   C3   HC    160.004
  13   12   25   C3   C3   HC     79.995
  24   12   25   HC   C3   HC     80.009
  12   13   26   C3   C3   HC     90.000
  12   13   27   C3   C3   HC    179.974
  12   13   28   C3   C3   HC     90.000
  26   13   27   HC   C3   HC     90.000
  26   13   28   HC   C3   HC    179.974
  27   13   28   HC   C3   HC     90.000


TORSION ANGLES
  10    1    7    5      0.026
  10    1    7   16    179.974
  10    1    7   17    179.974
   7    1   10    2    179.974
   7    1   10    4      0.026
  10    4    5    6    179.974
  10    4    5    7      0.026
  10    4    5   14    179.974
  11    4    5    6      0.026
  11    4    5    7    179.974
  11    4    5   14      0.026
   5    4   10    1      0.026
   5    4   10    2    179.974
  11    4   10    1    179.974
  11    4   10    2      0.026
   5    4   11    3      0.026
   5    4   11   12    179.974
  10    4   11    3    179.974
  10    4   11   12      0.026
   4    5    6    8    179.974
   4    5    6    9      0.026
   4    5    6   15      0.026
   7    5    6    8      0.026
   7    5    6    9    179.974
   7    5    6   15    179.974
  14    5    6    8    179.974
  14    5    6    9      0.026
  14    5    6   15      0.026
   4    5    7    1      0.026
   4    5    7   16    179.974
   4    5    7   17    179.974
   6    5    7    1    179.974
   6    5    7   16      0.026
   6    5    7   17      0.026
  14    5    7    1      0.026
  14    5    7   16    179.974
  14    5    7   17    179.974
   5    6    8   18    179.974
   5    6    8   19    179.974
   5    6    8   20      0.026
   9    6    8   18      0.026
   9    6    8   19      0.026
   9    6    8   20    179.974
  15    6    8   18    179.974
  15    6    8   19    179.974
  15    6    8   20      0.026
   5    6    9   21      0.026
   5    6    9   22      0.026
   5    6    9   23    179.974
   8    6    9   21    179.974
   8    6    9   22    179.974
   8    6    9   23      0.026
  15    6    9   21      0.026
  15    6    9   22      0.026
  15    6    9   23    179.974
   3   11   12   13      0.026
   3   11   12   24    179.974
   3   11   12   25    179.974
   4   11   12   13    179.974
   4   11   12   24      0.026
   4   11   12   25      0.026
  11   12   13   26    179.974
  11   12   13   27    180.000
  11   12   13   28      0.026
  24   12   13   26      0.026
  24   12   13   27    180.000
  24   12   13   28    179.974
  25   12   13   26      0.026
  25   12   13   27    180.000
  25   12   13   28    179.974


CHIRAL ATOMS
  25   12   13   28    179.974